CI STUDY OF ROVIBRATIONAL DEPENDENCE OF NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS OF ALL ISOTOPIC VARIANTS OF OH-) STATE( IN THE X(3)SIGMA()

The O-17 and H-2 quadrupole coupling constants of rovibrational levels of (OH+)-O-17-H-1, (OH+)-O-17-H-2 and (OH+)-O-16-H-2 in their X(3) Si gma(-) state have been calculated from molecular wave functions that e xplicitly describe nuclear motion. The O-17 quadrupole coupling is pre dicted to be strong and its vibrational dependence differs from that k nown for other nuclei A in the first-row hydrides AH or AH(+). The deu terium coupling in (OH+)-O-17-H-2 and (OH+)-O-16-H-2 is found to be we ak and its behavior is similar to that of other first-row hydrides. Th e change with rotational excitation is unimportant. The quadrupole hyp erfine patterns of (OH+)-O-17-H-2 in its ground state are dominated by the strong oxygen coupling. (C) 1996 John Wiley & Sons, Inc.